#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4062197
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C28.5 H36 Fe Ni P2 Si'
_chemical_formula_weight         583.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                62.6990(8)
_cell_angle_beta                 87.3300(8)
_cell_angle_gamma                77.0250(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6560(2)
_cell_length_b                   12.0500(2)
_cell_length_c                   12.6570(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1404.32(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.379
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C28.50 H36 Fe Ni P2 Si'
_cod_database_code               4062197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.39959(3) 0.68193(3) 0.07441(3) 0.02539(10) Uani 1 1 d . A .
Fe1 Fe -0.00395(3) 0.87246(3) 0.25194(3) 0.02488(11) Uani 1 1 d . . .
P1 P 0.53415(6) 0.63167(7) 0.22037(6) 0.03318(16) Uani 1 1 d D . .
P2 P 0.55079(6) 0.72056(6) -0.04643(6) 0.03332(17) Uani 1 1 d D . .
Si1 Si 0.14064(6) 0.65853(6) 0.24977(5) 0.02489(15) Uani 1 1 d . A .
C1 C 0.1801(2) 0.7725(2) 0.3002(2) 0.0277(5) Uani 1 1 d . . .
C2 C 0.1763(2) 0.9033(2) 0.2106(2) 0.0296(5) Uani 1 1 d . . .
H2A H 0.2109 0.9283 0.1300 0.036 Uiso 1 1 calc R . .
C3 C 0.1111(2) 0.9907(3) 0.2521(2) 0.0356(6) Uani 1 1 d . . .
H3A H 0.0915 1.0865 0.2062 0.043 Uiso 1 1 calc R . .
C4 C 0.0745(3) 0.9175(3) 0.3699(2) 0.0362(6) Uani 1 1 d . . .
H4A H 0.0252 0.9529 0.4211 0.043 Uiso 1 1 calc R . .
C5 C 0.1177(2) 0.7856(3) 0.4001(2) 0.0326(5) Uani 1 1 d . . .
H5A H 0.1044 0.7128 0.4772 0.039 Uiso 1 1 calc R . .
C6 C -0.0359(2) 0.7395(2) 0.2089(2) 0.0261(5) Uani 1 1 d . . .
C7 C -0.0675(2) 0.8652(2) 0.1066(2) 0.0265(5) Uani 1 1 d . . .
H7A H -0.0244 0.8906 0.0297 0.032 Uiso 1 1 calc R . .
C8 C -0.1659(2) 0.9482(2) 0.1334(2) 0.0303(5) Uani 1 1 d . . .
H8A H -0.2022 1.0412 0.0796 0.036 Uiso 1 1 calc R . .
C9 C -0.1998(2) 0.8767(2) 0.2525(2) 0.0347(6) Uani 1 1 d . . .
H9A H -0.2646 0.9104 0.2966 0.042 Uiso 1 1 calc R . .
C10 C -0.1215(2) 0.7499(2) 0.2982(2) 0.0327(5) Uani 1 1 d . . .
H10A H -0.1240 0.6790 0.3801 0.039 Uiso 1 1 calc R . .
C11 C 0.1643(3) 0.4920(3) 0.3737(3) 0.0447(7) Uani 1 1 d . . .
H11A H 0.1492 0.4348 0.3426 0.067 Uiso 1 1 calc R . .
H11B H 0.1033 0.4907 0.4345 0.067 Uiso 1 1 calc R . .
H11C H 0.2528 0.4629 0.4092 0.067 Uiso 1 1 calc R . .
C12 C 0.2284(2) 0.6702(2) 0.1204(2) 0.0261(5) Uani 1 1 d . . .
C13 C 0.2388(2) 0.6940(2) 0.0107(2) 0.0240(5) Uani 1 1 d . A .
C14 C 0.1691(2) 0.7071(2) -0.0923(2) 0.0242(5) Uani 1 1 d . . .
C15 C 0.2106(2) 0.7669(2) -0.2071(2) 0.0291(5) Uani 1 1 d . A .
H15A H 0.2837 0.8032 -0.2191 0.035 Uiso 1 1 calc R . .
C16 C 0.1470(3) 0.7741(3) -0.3038(2) 0.0364(6) Uani 1 1 d . . .
H16A H 0.1760 0.8161 -0.3814 0.044 Uiso 1 1 calc R A .
C17 C 0.0416(2) 0.7205(2) -0.2875(2) 0.0345(6) Uani 1 1 d . A .
H17A H -0.0011 0.7243 -0.3537 0.041 Uiso 1 1 calc R . .
C18 C -0.0017(2) 0.6612(2) -0.1746(2) 0.0351(6) Uani 1 1 d . . .
H18A H -0.0744 0.6244 -0.1634 0.042 Uiso 1 1 calc R A .
C19 C 0.0606(2) 0.6555(2) -0.0782(2) 0.0289(5) Uani 1 1 d . A .
H19A H 0.0293 0.6158 -0.0013 0.035 Uiso 1 1 calc R . .
C20 C 0.6913(3) 0.6592(5) 0.1554(4) 0.0448(11) Uani 0.806(7) 1 d PDU A 1
H20A H 0.6967 0.7482 0.1330 0.054 Uiso 0.806(7) 1 calc PR A 1
H20B H 0.7629 0.5998 0.2153 0.054 Uiso 0.806(7) 1 calc PR A 1
C21 C 0.7038(3) 0.6373(5) 0.0460(3) 0.0445(10) Uani 0.806(7) 1 d PDU A 1
H21A H 0.7214 0.5443 0.0702 0.053 Uiso 0.806(7) 1 calc PR A 1
H21B H 0.7760 0.6715 0.0003 0.053 Uiso 0.806(7) 1 calc PR A 1
C20* C 0.6985(8) 0.5976(16) 0.1697(13) 0.0454(19) Uani 0.194(7) 1 d PDU A 2
H20C H 0.7645 0.6005 0.2204 0.054 Uiso 0.194(7) 1 calc PR A 2
H20D H 0.7191 0.5121 0.1722 0.054 Uiso 0.194(7) 1 calc PR A 2
C21* C 0.6928(11) 0.7032(16) 0.0426(12) 0.0455(18) Uani 0.194(7) 1 d PDU A 2
H21C H 0.7722 0.6833 0.0047 0.055 Uiso 0.194(7) 1 calc PR A 2
H21D H 0.6895 0.7854 0.0437 0.055 Uiso 0.194(7) 1 calc PR A 2
C22 C 0.5833(3) 0.6665(3) -0.1599(3) 0.0547(8) Uani 1 1 d . A .
H22A H 0.6656 0.6839 -0.1937 0.082 Uiso 1 1 calc R . .
H22B H 0.5138 0.7124 -0.2231 0.082 Uiso 1 1 calc R . .
H22C H 0.5881 0.5741 -0.1238 0.082 Uiso 1 1 calc R . .
C23 C 0.5572(3) 0.8885(3) -0.1309(3) 0.0626(10) Uani 1 1 d . A .
H23A H 0.6372 0.8949 -0.1725 0.094 Uiso 1 1 calc R . .
H23B H 0.5548 0.9261 -0.0765 0.094 Uiso 1 1 calc R . .
H23C H 0.4829 0.9349 -0.1893 0.094 Uiso 1 1 calc R . .
C24 C 0.5692(3) 0.4652(3) 0.3355(3) 0.0618(10) Uani 1 1 d . A .
H24A H 0.6446 0.4490 0.3863 0.093 Uiso 1 1 calc R . .
H24B H 0.5872 0.4084 0.2981 0.093 Uiso 1 1 calc R . .
H24C H 0.4946 0.4488 0.3839 0.093 Uiso 1 1 calc R . .
C25 C 0.5204(3) 0.7161(3) 0.3099(3) 0.0496(8) Uani 1 1 d . A .
H25A H 0.5968 0.6812 0.3653 0.074 Uiso 1 1 calc R . .
H25B H 0.4429 0.7049 0.3549 0.074 Uiso 1 1 calc R . .
H25C H 0.5141 0.8076 0.2575 0.074 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C13 1.875(2) . ?
Ni1 C12 1.905(2) . ?
Ni1 P2 2.1462(7) . ?
Ni1 P1 2.1602(7) . ?
Fe1 C6 2.011(2) . ?
Fe1 C1 2.012(2) . ?
Fe1 C10 2.015(2) . ?
Fe1 C5 2.027(2) . ?
Fe1 C7 2.034(2) . ?
Fe1 C2 2.037(2) . ?
Fe1 C4 2.070(3) . ?
Fe1 C9 2.076(2) . ?
Fe1 C3 2.079(3) . ?
Fe1 C8 2.083(2) . ?
Fe1 Si1 2.7013(7) . ?
P1 C25 1.821(3) . ?
P1 C24 1.821(3) . ?
P1 C20* 1.860(4) . ?
P1 C20 1.860(3) . ?
P2 C23 1.820(3) . ?
P2 C22 1.821(3) . ?
P2 C21 1.844(3) . ?
P2 C21* 1.845(4) . ?
Si1 C12 1.811(2) . ?
Si1 C11 1.864(3) . ?
Si1 C1 1.887(2) . ?
Si1 C6 1.888(2) . ?
C1 C2 1.452(3) . ?
C1 C5 1.457(3) . ?
C2 C3 1.419(4) . ?
C3 C4 1.431(4) . ?
C4 C5 1.419(4) . ?
C6 C7 1.447(3) . ?
C6 C10 1.452(3) . ?
C7 C8 1.422(3) . ?
C8 C9 1.429(4) . ?
C9 C10 1.423(4) . ?
C12 C13 1.288(3) . ?
C13 C14 1.457(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.379(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.383(3) . ?
C20 C21 1.519(5) . ?
C20* C21* 1.519(5) . ?
